Ligand profile

ZINC33364781

Virtual-screening candidate from ZINC.

Bound to: VK055_0513 — electron transport complex, RnfABCDGE type, B subunit

Via homolog UniProt P07598 Formula C₁₂H₂₆S₂
Tanimoto 0.67
Mol. weight 234.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC33364781
UniProt (similar protein)
P07598
Tanimoto
0.667
Target protein
VK055_0513

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.47 Da
LogP (Crippen) 4.75
H-bond donors 2
H-bond acceptors 2
TPSA 0.00 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₁₂H₂₆S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 0.0
  • −1 ≤ LogP ≤ 5 4.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.5
  • LogP ≤ 5 4.75
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
SCCCCCCCCCCCCS
InChI 
InChI=1S/C12H26S2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,1-12H2
InChIKey 
NVUDVUDVVXAWGV-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
PDT
Homolog
P07598

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0513.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 19

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)